Webinar - Importance of Conformational Sampling for Accurate Reaction Thermochemistry Predictions

September 17, 2019

Time: 10:00 AM EDT and 1:00 PM EDT 
Speaker: Dr. Thomas Mustard

First-principles simulation has become a reliable tool for the prediction of structures, chemical mechanisms, and reaction energetics for the fundamental steps in reactivity and homogeneous catalysis. Details of reaction coordinates for competing pathways can be elucidated to provide a rationale for observed activity, selectivity, and specificity. Such predictive capability raises the possibility for computational discovery and design of tailored reactions with target properties.

Systematic computational evaluation of all relevant conformations for all structures in a complex reaction coordinate is an arduous process that requires meticulous maintenance, specialized training, and accounting of hundreds of files and properties. To democratize the workflow for generating conformations, an automated reaction workflow with a robust conformational search has been developed. This suite of tools, with minimal user input, automates conformational searches, reaction coordinate mapping, ab initio computation of ground and transition states, and thermochemical property calculations.

Reactions are categorized according to properties that include their barriers, selectivity, and yield. The Reaction Workflow (RW) automates the computations required to predict these properties. Diels-Alder reactions have been studied extensively, both experimentally and computationally. The dienophile distortion energy in the transition state (TS), or the energy to conform to the TS geometry, has been found to be the origin of reactivity for a set of dienophiles. Additionally, the selectivity of a reaction is based on the competing reaction barriers relative energy. These properties are strongly dependent on the conformation of the TS structure as well as steric and electronic interactions. By automating the robust generation of conformation space, missing conformations are found where a manual method did not.

In this presentation, we will provide an introduction and overview of the key capabilities for conformational sampling of reactions within the Schrödinger Materials Science Suite; highlighting builders, QM simulation workflows, property prediction and data analysis. 
 

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